QM-22 -- ColabFit
Collection
Datasets from QM-22 in ColabFit format
•
14 items
•
Updated
Datasets:
property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000853490299384228373640
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| 2025-07-02T15:07:40
|
DS_0sa5e1klrpzx_0
| 1
|
MOLPRO
|
CCSD(T)/MRCI
| 0.329056
| null | null | null | null | null | null | null | null | null | null | null |
CO_1268321642250570414376252
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
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| 2025-07-02T15:07:41
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DS_0sa5e1klrpzx_0
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MOLPRO
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CCSD(T)/MRCI
| 0.67825
| null | null | null | null | null | null | null | null | null | null | null |
CO_5436281112340453981264059
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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| 2025-07-02T15:08:11
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DS_0sa5e1klrpzx_0
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MOLPRO
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| 1.462172
| null | null | null | null | null | null | null | null | null | null | null |
CO_1137498733768344826769357
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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PO_1001058779385594758782255
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| 2025-07-02T15:07:41
|
DS_0sa5e1klrpzx_0
| 1
|
MOLPRO
|
CCSD(T)/MRCI
| 0.697765
| null | null | null | null | null | null | null | null | null | null | null |
CO_2484174521049144013578275
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H3O
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A3B
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"QM-22_Hydronium_6201"
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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PO_1001013226434314271453582
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| 2025-07-02T15:08:09
|
DS_0sa5e1klrpzx_0
| 1
|
MOLPRO
|
CCSD(T)/MRCI
| 0.974712
| null | null | null | null | null | null | null | null | null | null | null |
CO_8927553859215227086529803
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H3O
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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PO_1001008087534937091636302
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| 2025-07-02T15:08:11
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DS_0sa5e1klrpzx_0
| 1
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MOLPRO
|
CCSD(T)/MRCI
| 1.438713
| null | null | null | null | null | null | null | null | null | null | null |
CO_8303187666072599208447471
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H3O
|
H3O
|
A3B
|
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[
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[
"QM-22_Hydronium_18878"
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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PO_1001034572690982404847772
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| 2025-07-02T15:08:27
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DS_0sa5e1klrpzx_0
| 1
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MOLPRO
|
CCSD(T)/MRCI
| 1.746593
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CO_5392802167402721124794438
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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| 2025-07-02T15:07:42
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DS_0sa5e1klrpzx_0
| 1
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MOLPRO
|
CCSD(T)/MRCI
| 0.790981
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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DS_0sa5e1klrpzx_0
| 1
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MOLPRO
|
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| 1.210761
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H3O
|
H3O
|
A3B
|
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[
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[
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data/MD/7828/MD_5229292886024330235867828.json
| null | null | null |
{"basis-set": "F12/aug-cc-pVQZ(CCSD(T))/aug-cc-pVTZ(MRCI)", "property_keys": {"energy": "no key in file"}, "hash": "5229292886024330235867828778766792618981318748319695197978874432019496065444059421174724435403766588296482297565053154399345779657846130493772050992429203", "id": "MD_5229292886024330235867828"}
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End of preview. Expand
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Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 Hydronium. ColabFit, 2025. https://doi.org/10.60732/cd74ffdf
Cite this dataset
Qu, C., Yu, Q., Jr, B. L. V. H., Bowman, J. M., and Vargas-Hernández, R. A. QM-22 Hydronium. ColabFit, 2025. https://doi.org/10.60732/cd74ffdfThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0sa5e1klrpzx_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
QM-22 Hydronium
Description
The Hydronium set of the QM-22 datasets, with energies calculated at the CCSD(T)/MRCI level of theory. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Dataset authors
Chen Qu, Qi Yu, Brian L. Van Hoozen Jr, Joel M. Bowman, Rodrigo A. Vargas-Hernández
Publication
https://doi.org/10.1021/acs.jctc.8b00298
Original data link
https://github.com/jmbowma/QM-22
License
Apache-2.0
Number of unique molecular configurations
32141
Number of atoms
128564
Elements included
H, O
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
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Size of downloaded dataset files:
10.6 MB
Size of the auto-converted Parquet files:
10.6 MB
Number of rows:
32,142